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Tag: molecular visualisation

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Macinchem Blog Science Apps

ChimeraX updated

16 December 202420 January 2025 chris

UCSF ChimeraX version 1.9 has been released! ChimeraX includes user documentation and is free for noncommercial use.Download for Windows, Linux, and MacOS from:https://www.rbvi.ucsf.edu/chimerax/download.html Updates since

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Macinchem Blog Science Apps

ChimeraX updated

14 June 202414 June 2024 chris

UCSF ChimeraX version 1.8 has been released, and can be downloaded here. https://www.rbvi.ucsf.edu/chimerax/download.html This update includes – show worm depictions of attribute values (B-factor, conservation,

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Macinchem Blog Science Apps

MolX viewer

12 June 202412 June 2024 chris

Another molecule viewer, MolX viewer from Genophore is an intuitive biomolecule and small molecule viewer. https://genophore.com/app/protein_structures/standalone_molx/ The standalone viewer is pretty fully featured, but there

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Macinchem Blog Science Apps

Finding Antibodies in Cryo-EM densities with CrAI

5 April 20245 April 2024 chris

Interesting paper on Biorxiv https://www.biorxiv.org/content/10.1101/2023.09.27.559736v1.full.pdf We propose a method dedicated to finding antibodies in cryo-EM densities : CrAI. This machine learning method leverages the conserved structure

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Macinchem Blog Science Apps Uncategorised

PyMOL 3.0 New Features

28 March 202428 March 2024 chris

An excellent brief introduction to PyMOL 3.0.

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Macinchem Blog Science Apps

ChimeraX 1.7 released

19 December 202319 December 2023 chris

UCSF ChimeraX version 1.7 has been released! ChimeraX includes user documentation and is free for noncommercial use.Download for Windows, Linux, and MacOS from:https://www.rbvi.ucsf.edu/chimerax/download.html Updates since

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Macinchem Blog Science Apps

ChemDoodle 3D v7.2 Update Available

23 October 202323 October 2023 chris

The updated version of ChemDoodle 3D v7.2 includes advanced symmetry analysis features for finite sets of atoms and small molecules. A new widget is provided

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Macinchem Blog Reviews Science Apps

A Review of ChemDoodle 7

10 October 202310 October 2023 chris

ChemDoodle is now firmly established as one of the key chemical drawing packages that offers an inexpensive alternative to some of the increasingly expensive drawing

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Macinchem Blog Science Apps

UCSF ChimeraX version 1.6.1 has been released

11 May 202311 May 2023 chris

Updates since version 1.5 (Nov 2022) include: – ESMFold protein structure prediction and residue-residue error plot– Add Charge GUI– Dock Prep GUI to repair side

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Macinchem Blog Science Apps

MolPainter and MolSolvator

22 April 202322 April 2023 chris

MolPainter is a novel GUI tool for constructing layered molecular systems represented using PDB files, it can be used to construct multilayer molecular systems. MolPainter

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Chris Swain Follow

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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